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Nb(VRe)3

Alexandria ALEX

Alex-ID: agm005993000 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nb(VRe)3
Alex-ID
agm005993000
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.19
ų
Cell a
6.0854
Å
Cell b
6.0854
Å
Cell c
5.9777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(VRe)3
Nb
2.00 · 14.3%
V
6.00 · 42.9%
Re
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3504
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-149.3522
eV
Raw total energy
-149.3522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.4959
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Nb5Re3 V7Re5 NbRe

Computed at

2023-08-06 20:49:48.702542

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993000).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005993000
data_agm005993000
_cell_length_a     6.08544
_cell_length_b     6.08544
_cell_length_c     5.97774
_cell_angle_alpha  89.99984
_cell_angle_beta   89.99984
_cell_angle_gamma  92.30666
_cell_volume       221.19198
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.29928 0.29928 1.00000 1.00000
  Nb2 Nb 0.70072 0.70072 0.00000 1.00000
  V1 V 0.24633 0.24633 0.50000 1.00000
  V2 V 0.26822 0.73178 0.50000 1.00000
  V3 V 0.73178 0.26822 0.50000 1.00000
  V4 V 0.22965 0.77035 0.00000 1.00000
  V5 V 0.77035 0.22965 1.00000 1.00000
  V6 V 0.75367 0.75367 0.50000 1.00000
  Re1 Re 1.00000 1.00000 0.74620 1.00000
  Re2 Re 0.50000 0.00000 0.25512 1.00000
  Re3 Re 0.00000 0.50000 0.25512 1.00000
  Re4 Re 0.50000 1.00000 0.74488 1.00000
  Re5 Re 1.00000 0.50000 0.74488 1.00000
  Re6 Re 0.00000 0.00000 0.25380 1.00000
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